11-(2H3)methyl(11,12,12,12-2H4)dodecan-1-ol

• ChemBase ID: 173605
• Molecular Formular: C13H28O
• Molecular Mass: 200.36082
• Monoisotopic Mass: 200.21401552
• SMILES: C(CCCCCCCCCCO)(C)C
• Canonical SMILES: OCCCCCCCCCCC(C)C
• InChI: InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
• InChIKey: XUJLWPFSUCHPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(^2H₃)methyl(11,12,12,12-^2H₄)dodecan-1-ol
• IUPAC Traditional name: 11-(^2H₃)methyl(11,12,12,12-^2H₄)dodecan-1-ol
• Synonyms: 11-Methyl-1-dodecanol-d7; 11-Methyldodecanol-d7

Database IDs

• PubChem SID: 164229515
• PubChem CID: 71750296

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6488905
• LogD (pH = 7.4): 4.6488905
• Log P: 4.6488905
• Molar Refractivity: 63.4915 cm^3
• Polarizability: 25.321913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303787

Labelled 11-Methyldodecanol (M303785). 11-Methyldodecanol in one of the Me-substituted dedecanols tested for growth-inhibitory action against 5 virulent strains of human Mycobacterium tuberculosis.

REFERENCES

• Ohnishi, S., et al.: J. Agric. Chem., 32, 987 (1984)